CID 29349

2-cyanoethyl isothiocyanate

Structural Information

Molecular Formula
C4H4N2S
SMILES
C(CN=C=S)C#N
InChI
InChI=1S/C4H4N2S/c5-2-1-3-6-4-7/h1,3H2
InChIKey
NLXGQEJKDMXLBG-UHFFFAOYSA-N
Compound name
3-isothiocyanatopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

112.00952 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.01680 122.0
[M+Na]+ 134.99874 132.2
[M-H]- 111.00224 125.2
[M+NH4]+ 130.04334 143.6
[M+K]+ 150.97268 131.5
[M+H-H2O]+ 95.006780 110.7
[M+HCOO]- 157.00772 140.3
[M+CH3COO]- 171.02337 184.6
[M+Na-2H]- 132.98419 127.1
[M]+ 112.00897 119.3
[M]- 112.01007 119.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe